CAS RN: 1710703-03-9
5-Bromo-2-formyl-nicotinic acid methyl ester
- Product code: SSC-075365
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1710703-03-9 / methyl 5-bromo-2-formylpyridine-3-carboxylate
Basic Information
CAS
1710703-03-9
Multi CAS
No
Molecular Formula
C8H6BrNO3
Molecular Weight
244.040000
Exact Mass
242.953110
SMILES
COC(=O)C1=C(N=CC(=C1)Br)C=O
InChI
InChI=1S/C8H6BrNO3/c1-13-8(12)6-2-5(9)3-10-7(6)4-11/h2-4H,1H3
InChIKey
NDLLNBGSSOTVLR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
48.66
TPSA
56.26
LogP / Solubility
WLOGP
1.44
MLOGP
1.28
XLogP3
1.2
Consensus LogP
1.31
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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